NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate (NP0218010)

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Record Information

Version

2.0

Created at

2022-09-05 18:31:59 UTC

Updated at

2022-09-05 18:31:59 UTC

NP-MRD ID

NP0218010

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

Description

3,7,8-Trihydroxy-2-(3-O,4-O-digalloyl-alpha-L-rhamnopyranosyloxy)[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on 3,7,8-Trihydroxy-2-(3-O,4-O-digalloyl-alpha-L-rhamnopyranosyloxy)[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220322D          

 54 60  0  0  1  0            999 V2000
    5.5539    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    1.3184    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.9664   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652309052220322D          

 54 60  0  0  1  0            999 V2000
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    5.9664   -0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -0.1105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039    0.6039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0289    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7414   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    1.3184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2039    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664    4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6789    3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5039    3.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2664    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
 12 26  1  0  0  0  0
 18 26  2  0  0  0  0
  4 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 33 41  1  0  0  0  0
 29 42  1  0  0  0  0
  2 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 46 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0218010

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)[C@H](O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H24O20/c1-8-26(51-30(45)9-2-13(35)21(40)14(36)3-9)29(54-31(46)10-4-15(37)22(41)16(38)5-10)25(44)34(49-8)50-18-7-12-20-19-11(32(47)53-28(20)24(18)43)6-17(39)23(42)27(19)52-33(12)48/h2-8,25-26,29,34-44H,1H3/t8-,25+,26-,29-,34-/m0/s1

> <INCHI_KEY>
JLYPCVMYPPXIDO-JUGURZMSSA-N

> <FORMULA>
C34H24O20

> <MOLECULAR_WEIGHT>
752.546

> <EXACT_MASS>
752.086093173

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
68.42694148992393

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
4.263972058666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.810222486153665

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.824964263793214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.623357799408228

> <JCHEM_POLAR_SURFACE_AREA>
325.96000000000004

> <JCHEM_REFRACTIVITY>
172.73769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      10.367   3.795   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.137   2.461   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.367   1.127   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      11.137  -0.206   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.367  -1.540   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.827  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.057  -2.874   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.747  -4.207   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.517  -5.541   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.207  -4.207   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.437  -2.874   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.127  -4.207   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.127  -1.540   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.413  -1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.897  -0.206   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.437  -0.206   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.207   1.127   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       3.437   2.461   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       5.747   1.127   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.517  -0.206   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.057  -0.206   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.827   1.127   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.747  -1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.677  -0.206   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.447  -1.540   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      13.447   1.127   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.987   1.127   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      15.757  -0.206   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      14.987  -1.540   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      17.297  -0.206   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.067   1.127   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      19.607   1.127   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      20.377   2.461   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.377  -0.206   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.917  -0.206   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.607  -1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      20.377  -2.874   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      18.067  -1.540   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.677   2.461   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.447   3.795   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.987   3.795   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.757   2.461   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      15.757   5.128   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      14.987   6.462   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.757   7.796   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      14.987   9.129   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      17.297   7.796   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      18.067   9.129   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      18.067   6.462   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      19.607   6.462   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      17.297   5.128   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   42                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22    6   24                                                  
CONECT   24   23                                                            
CONECT   25   22    8   26                                                  
CONECT   26   25   12   18                                                  
CONECT   27    4   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   42                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   41                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   33                                                       
CONECT   42   29    2   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   46                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  120    0
END

View in JSmol

Synonyms

Value	Source
3,7,8-Trihydroxy-2-(3-O,4-O-digalloyl-a-L-rhamnopyranosyloxy)[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione	Generator
3,7,8-Trihydroxy-2-(3-O,4-O-digalloyl-α-L-rhamnopyranosyloxy)[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione	Generator

Chemical Formula

C₃₄H₂₄O₂₀

Average Mass

752.5460 Da

Monoisotopic Mass

752.08609 Da

IUPAC Name

(2S,3R,4S,5S,6S)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4,6,8(16),11(15),12-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](OC2=C(O)C3=C4C(=C2)C(=O)OC2=C(O)C(O)=CC(C(=O)O3)=C42)[C@H](O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1

InChI Identifier

InChI=1S/C34H24O20/c1-8-26(51-30(45)9-2-13(35)21(40)14(36)3-9)29(54-31(46)10-4-15(37)22(41)16(38)5-10)25(44)34(49-8)50-18-7-12-20-19-11(32(47)53-28(20)24(18)43)6-17(39)23(42)27(19)52-33(12)48/h2-8,25-26,29,34-44H,1H3/t8-,25+,26-,29-,34-/m0/s1

InChI Key

JLYPCVMYPPXIDO-JUGURZMSSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Phenolic glycoside
Galloyl ester
7,8-dihydroxycoumarin
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
Glycosyl compound
P-hydroxybenzoic acid ester
Isocoumarin
O-glycosyl compound
Coumarin
2-benzopyran
1-benzopyran
Benzopyran
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Pyran
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.26	ChemAxon
pKa (Strongest Acidic)	5.82	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	325.96 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	172.74 m³·mol⁻¹	ChemAxon
Polarizability	68.43 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46844882

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate (NP0218010)

MOL for NP0218010 ((2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0218010 ((2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0218010 ((2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0218010 ((2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

PDB for NP0218010 ((2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0218010 ((2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0218010 ((2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0218010 ((2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

Structure for NP0218010 ((2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0218010 ((2s,3r,4s,5s,6s)-3-hydroxy-6-methyl-2-({7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4(16),5,7,11,13-hexaen-6-yl}oxy)-5-(3,4,5-trihydroxybenzoyloxy)oxan-4-yl 3,4,5-trihydroxybenzoate)